7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H24BrNO5 — CID 18854966

IUPAC7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(OC)cc2)c1
InChIInChI=1S/C28H24BrNO5/c1-3-4-14-34-21-7-5-6-17(15-21)25-24-26(31)22-16-18(29)8-13-23(22)35-27(24)28(32)30(25)19-9-11-20(33-2)12-10-19/h5-13,15-16,25H,3-4,14H2,1-2H3
InChIKeyLUCUOWHNQSTUOU-UHFFFAOYSA-N
MW534.41 g/mol
LogP6.49
Rot. Bonds7

About 7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18854966) has the molecular formula C28H24BrNO5 and a molecular weight of 534.41 g/mol. Its IUPAC name is 7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18854966
Molecular FormulaC28H24BrNO5
Molecular Weight534.41 g/mol
Exact Mass533.08
IUPAC Name7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(OC)cc2)c1
InChIInChI=1S/C28H24BrNO5/c1-3-4-14-34-21-7-5-6-17(15-21)25-24-26(31)22-16-18(29)8-13-23(22)35-27(24)28(32)30(25)19-9-11-20(33-2)12-10-19/h5-13,15-16,25H,3-4,14H2,1-2H3
InChIKeyLUCUOWHNQSTUOU-UHFFFAOYSA-N
XLogP6.49
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.41
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-bromo-2-(3-chlorophenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855024
2-(4-bromophenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852669
7-bromo-1-(3-ethoxyphenyl)-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854982
7-bromo-2-(3-methoxyphenyl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855053
7-bromo-1-(4-butoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854704
1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857968
2-(3-bromophenyl)-7-methyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858035
7-bromo-2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854856
7-bromo-1-(3,4-diethoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855056
7-chloro-1-(3-ethoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853628
7-bromo-2-(3,4-dimethylphenyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854663
1-(3-butoxyphenyl)-7-chloro-2-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853620

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18854966) is 7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2ccc(OC)cc2)c1.
What is the InChIKey of 7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is LUCUOWHNQSTUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrNO5/c1-3-4-14-34-21-7-5-6-17(15-21)25-24-26(31)22-16-18(29)8-13-23(22)35-27(24)28(32)30(25)19-9-11-20(33-2)12-10-19/h5-13,15-16,25H,3-4,14H2,1-2H3.
What are the key properties of 7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 534.41 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(3-butoxyphenyl)-2-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18854966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).